benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate

C13H11F3N2O2 — CID 101178651

IUPACbenzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCc1cc(C(F)(F)F)n(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H11F3N2O2/c1-9-7-11(13(14,15)16)18(17-9)12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyRYPMTVQCLDVYLN-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.40
Rot. Bonds2

About benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate

benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 101178651) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID101178651
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namebenzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCc1cc(C(F)(F)F)n(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H11F3N2O2/c1-9-7-11(13(14,15)16)18(17-9)12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyRYPMTVQCLDVYLN-UHFFFAOYSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(5-amino-3-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 122631004
benzyl N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10066042
benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate
CID 12881642
dibenzyl triazole-1,5-dicarboxylate
CID 170210626
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 177322428
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 4-(2,2,2-trifluoroethylhydrazinylidene)piperidine-1-carboxylate
CID 123614837
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 23014202

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate (CID 101178651) is benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate is Cc1cc(C(F)(F)F)n(C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is RYPMTVQCLDVYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-9-7-11(13(14,15)16)18(17-9)12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate?
benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 101178651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).